material

K2O
ID:

mp-971
DOI:

10.17188/1313527

Tags: Dipotassium oxide Potassium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.253 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.29 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.722 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 44674 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdS (mp-672) <0 0 1> <1 1 1> 0.001 291.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 210.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 291.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.004 218.7
Ni (mp-23) <1 0 0> <1 0 0> 0.009 210.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 210.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.013 336.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.014 336.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.016 210.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.016 291.6
Cu (mp-30) <1 1 1> <1 1 1> 0.020 291.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.023 84.2
Cu (mp-30) <1 0 0> <1 0 0> 0.024 168.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.029 210.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.029 178.6
BN (mp-984) <1 0 1> <1 1 1> 0.031 218.7
C (mp-66) <1 1 1> <1 1 1> 0.038 291.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.042 178.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.044 291.6
C (mp-48) <0 0 1> <1 1 0> 0.045 238.1
C (mp-66) <1 0 0> <1 0 0> 0.045 168.4
Ge (mp-32) <1 0 0> <1 0 0> 0.048 168.4
CdS (mp-672) <1 1 1> <1 0 0> 0.048 210.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.048 145.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.051 297.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.053 297.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.053 218.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.056 178.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.057 119.1
AlN (mp-661) <1 0 1> <1 1 0> 0.058 178.6
GaN (mp-804) <0 0 1> <1 1 0> 0.060 178.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.072 238.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.076 291.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.077 218.7
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.077 145.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.077 294.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.081 119.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.082 168.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.083 126.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.084 210.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.097 238.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.099 210.5
Ni (mp-23) <1 1 0> <1 0 0> 0.101 336.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.101 178.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.104 178.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.109 168.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.110 178.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.110 178.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.111 297.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.114 336.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
61 10 10 0 0 0
10 61 10 0 0 0
10 10 61 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
17.2 -2.5 -2.5 0 0 0
-2.5 17.2 -2.5 0 0 0
-2.5 -2.5 17.2 0 0 0
0 0 0 137.9 0 0
0 0 0 0 137.9 0
0 0 0 0 0 137.9
Shear Modulus GV
14 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
2.14
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.18 0.00 0.00
0.00 3.18 0.00
0.00 0.00 3.18
Dielectric Tensor εij (total)
9.24 0.00 0.00
0.00 9.24 0.00
0.00 0.00 9.24
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.18
Polycrystalline dielectric constant εpoly
(total)
9.24
Refractive Index n
1.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdPbAu (mp-20415) 0.0000 0.000 3
ZnFeSb (mp-20768) 0.0000 0.477 3
ZrNiSn (mp-30806) 0.0000 0.759 3
ThNiSn (mp-22786) 0.0000 0.000 3
ErNiSb (mp-21272) 0.0000 0.000 3
Na2S (mp-648) 0.0000 0.000 2
NpH2 (mp-24285) 0.0000 0.058 2
BaF2 (mp-1029) 0.0000 0.000 2
AsRh2 (mp-2302) 0.0000 0.000 2
PuH2 (mp-24720) 0.0000 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv O
Final Energy/Atom
-3.4084 eV
Corrected Energy
-10.9123 eV
Uncorrected energy = -10.2253 eV Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV Corrected energy = -10.9123 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 180571
  • 60438
  • 44674
  • 641282
Submitted by
User remarks:
  • Dipotassium oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)